Benchmark studies of non-covalent stacking interactions
EMSL Project ID
48660
Abstract
We propose to study non-covalent interactions resulting from the stacking between aromatic rings. These types of interactions control the structure of DNA and RNA fragments, they play a role in protein folding and are the basis for template-directed synthesis. This proposal aims at establishing new benchmarks for prototypical stacking systems by combining the unique capabilities and resources of EMSL, as manifested in the NWChem software and the Cascade supercomputer.
Project Details
Start Date
2014-10-17
End Date
2015-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Co-Investigator(s)
Team Members
Related Publications
Dass A, S Theivendran, PR Nimmala, C Kumara, VR Jupally, A Fortunelli, L Sementa, G Barcaro, X Zuo, and BC Noll. 2015. "Au133(SPh-tBu)52 Nanomolecules: X-ray Crystallography, Optical, Electrochemical, and Theoretical Analysis." Journal of the American Chemical Society 137(14):4610–4613. doi:10.1021/ja513152h
Fortunelli A, W Goddard, L Sementa, G Barcaro, FR Negreiros, and A Jaramillo-Botero. 2015. "The Atomistic Origin of the Extraordinary Oxygen Reduction Activity of Pt3Ni7 Fuel Cell Catalysts." Chemical Science (7):3915-3925. doi:10.1039/C5SC00840A
Sementa L, G Barcaro, A Dass, M Stener, and A Fortunelli. 2015. "Designing Ligand-Enhanced Optical Absorption of Thiolated Gold Nanoclusters ." Chemical Communications 51(37):7935-7938. doi:10.1039/C5CC01951F